4-[(6-propan-2-yloxypyrimidin-4-yl)amino]benzoic acid

C14H15N3O3 — CID 66333625

IUPAC4-[(6-propan-2-yloxypyrimidin-4-yl)amino]benzoic acid
SMILESCC(C)Oc1cc(Nc2ccc(C(=O)O)cc2)ncn1
InChIInChI=1S/C14H15N3O3/c1-9(2)20-13-7-12(15-8-16-13)17-11-5-3-10(4-6-11)14(18)19/h3-9H,1-2H3,(H,18,19)(H,15,16,17)
InChIKeyCRUFTZKYWFVROJ-UHFFFAOYSA-N
MW273.29 g/mol
LogP2.71
Rot. Bonds5

About 4-[(6-propan-2-yloxypyrimidin-4-yl)amino]benzoic acid

4-[(6-propan-2-yloxypyrimidin-4-yl)amino]benzoic acid (PubChem CID 66333625) has the molecular formula C14H15N3O3 and a molecular weight of 273.29 g/mol. Its IUPAC name is 4-[(6-propan-2-yloxypyrimidin-4-yl)amino]benzoic acid.

Molecular Properties

Compound Name4-[(6-propan-2-yloxypyrimidin-4-yl)amino]benzoic acid
PubChem CID66333625
Molecular FormulaC14H15N3O3
Molecular Weight273.29 g/mol
Exact Mass273.11
IUPAC Name4-[(6-propan-2-yloxypyrimidin-4-yl)amino]benzoic acid
SMILESCC(C)Oc1cc(Nc2ccc(C(=O)O)cc2)ncn1
InChIInChI=1S/C14H15N3O3/c1-9(2)20-13-7-12(15-8-16-13)17-11-5-3-10(4-6-11)14(18)19/h3-9H,1-2H3,(H,18,19)(H,15,16,17)
InChIKeyCRUFTZKYWFVROJ-UHFFFAOYSA-N
XLogP2.71
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[6-(methylamino)pyrimidin-4-yl]amino]benzoic acid
CID 69162548
4-[[6-(3,5-dimethylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113192938
4-[[6-(4-bromoanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113192964
2-[(6-propan-2-yloxypyrimidin-4-yl)amino]acetic acid
CID 66334030
4-[[6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]amino]benzoic acid
CID 113192862
4-[[6-(3-methoxycarbonylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113192985
4-[(6-phenylpyrimidin-4-yl)amino]benzoic acid
CID 1408950
methyl 4-[[6-(4-methoxycarbonylanilino)pyrimidin-4-yl]amino]benzoate
CID 112866836
4-[[6-(3-bromo-4-methylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113192965
4-[[6-(3-chloro-4-methoxyanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113192962
1-[4-[[6-(4-acetylanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 112866665
4-[(6-phenylpyrimidin-4-yl)amino]benzoic acid;hydrochloride
CID 16876551

Frequently Asked Questions

What is the IUPAC name of 4-[(6-propan-2-yloxypyrimidin-4-yl)amino]benzoic acid?
The IUPAC name of 4-[(6-propan-2-yloxypyrimidin-4-yl)amino]benzoic acid (CID 66333625) is 4-[(6-propan-2-yloxypyrimidin-4-yl)amino]benzoic acid.
What is the SMILES notation for 4-[(6-propan-2-yloxypyrimidin-4-yl)amino]benzoic acid?
The canonical SMILES for 4-[(6-propan-2-yloxypyrimidin-4-yl)amino]benzoic acid is CC(C)Oc1cc(Nc2ccc(C(=O)O)cc2)ncn1.
What is the InChIKey of 4-[(6-propan-2-yloxypyrimidin-4-yl)amino]benzoic acid?
The InChIKey is CRUFTZKYWFVROJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3/c1-9(2)20-13-7-12(15-8-16-13)17-11-5-3-10(4-6-11)14(18)19/h3-9H,1-2H3,(H,18,19)(H,15,16,17).
What are the key properties of 4-[(6-propan-2-yloxypyrimidin-4-yl)amino]benzoic acid?
4-[(6-propan-2-yloxypyrimidin-4-yl)amino]benzoic acid has a molecular weight of 273.29 g/mol, XLogP of 2.71, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-propan-2-yloxypyrimidin-4-yl)amino]benzoic acid is sourced from PubChem (CID 66333625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).